ChemSpider 2D Image | 2-(3,4-Dimethoxyphenyl)-2-oxoethyl N-(2-chloro-4-nitrobenzoyl)-L-valinate | C22H23ClN2O8

2-(3,4-Dimethoxyphenyl)-2-oxoethyl N-(2-chloro-4-nitrobenzoyl)-L-valinate

  • Molecular FormulaC22H23ClN2O8
  • Average mass478.880 Da
  • Monoisotopic mass478.114288 Da
  • ChemSpider ID11723803
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-(3,4-Dimethoxyphenyl)-2-oxoethyl N-(2-chloro-4-nitrobenzoyl)-L-valinate [ACD/IUPAC Name]
2-(3,4-Dimethoxyphenyl)-2-oxoethyl-N-(2-chlor-4-nitrobenzoyl)-L-valinat [German] [ACD/IUPAC Name]
L-Valine, N-(2-chloro-4-nitrobenzoyl)-, 2-(3,4-dimethoxyphenyl)-2-oxoethyl ester [ACD/Index Name]
N-(2-Chloro-4-nitrobenzoyl)-L-valinate de 2-(3,4-diméthoxyphényl)-2-oxoéthyle [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 634.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.8±3.0 kJ/mol
Flash Point: 337.8±31.5 °C
Index of Refraction: 1.568
Molar Refractivity: 119.1±0.3 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 4.38
ACD/LogD (pH 5.5): 3.56
ACD/BCF (pH 5.5): 298.74
ACD/KOC (pH 5.5): 2057.87
ACD/LogD (pH 7.4): 3.56
ACD/BCF (pH 7.4): 298.62
ACD/KOC (pH 7.4): 2057.08
Polar Surface Area: 137 Å2
Polarizability: 47.2±0.5 10-24cm3
Surface Tension: 49.1±3.0 dyne/cm
Molar Volume: 364.3±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  616.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.14E-014  (Modified Grain method)
    Subcooled liquid VP: 2.77E-011 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.051
       log Kow used: 3.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6868 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.21E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.681E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.02  (KowWin est)
  Log Kaw used:  -15.672  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.692
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6871
   Biowin2 (Non-Linear Model)     :   0.9241
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7120  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4495  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0836
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4087
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.69E-009 Pa (2.77E-011 mm Hg)
  Log Koa (Koawin est  ): 18.692
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  812 
       Octanol/air (Koa) model:  1.21E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.0995 E-12 cm3/molecule-sec
      Half-Life =     0.344 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.127 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1288
      Log Koc:  3.110 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.372E-004  L/mol-sec
  Kb Half-Life at pH 8:      40.888  years  
  Kb Half-Life at pH 7:     408.876  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.785 (BCF = 6.092)
       log Kow used: 3.02 (estimated)

 Volatilization from Water:
    Henry LC:  5.21E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.459E+014  hours   (1.025E+013 days)
    Half-Life from Model Lake : 2.683E+015  hours   (1.118E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               5.86  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.74  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.44e-007       8.25         1000       
   Water     6.72            4.32e+003    1000       
   Soil      93.1            8.64e+003    1000       
   Sediment  0.199           3.89e+004    0          
     Persistence Time: 6.55e+003 hr




                    

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